6-methanesulfonyl-2-(piperazin-1-yl)-1,3-benzothiazole

• ChemBase ID: 116262
• Molecular Formular: C12H15N3O2S2
• Molecular Mass: 297.3964
• Monoisotopic Mass: 297.06056874
• SMILES: c1(nc2c(s1)cc(S(=O)(=O)C)cc2)N1CCNCC1
• Canonical SMILES: CS(=O)(=O)c1ccc2c(c1)sc(n2)N1CCNCC1
• InChI: InChI=1S/C12H15N3O2S2/c1-19(16,17)9-2-3-10-11(8-9)18-12(14-10)15-6-4-13-5-7-15/h2-3,8,13H,4-7H2,1H3
• InChIKey: BZOQFZVYJJDCJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methanesulfonyl-2-(piperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 6-methanesulfonyl-2-(piperazin-1-yl)-1,3-benzothiazole
• Synonyms: 6-(methylsulfonyl)-2-piperazin-1-yl-1,3-benzothiazole

Database IDs

• MDL Number: MFCD11986741
• PubChem SID: 162101891
• PubChem CID: 33678287

CALCULATED PROPERTIES

• Acid pKa: 19.680056
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5708851
• LogD (pH = 7.4): 0.11251703
• Log P: 1.2101458
• Molar Refractivity: 75.7896 cm^3
• Polarizability: 30.91474 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.72

Product Information

• Purity: 95+%